4-[(3-carboxy-3,4-dimethylpentanoyl)amino]benzoic acid

C15H19NO5 — CID 60941573

IUPAC4-[(3-carboxy-3,4-dimethylpentanoyl)amino]benzoic acid
SMILESCC(C)C(C)(CC(=O)Nc1ccc(C(=O)O)cc1)C(=O)O
InChIInChI=1S/C15H19NO5/c1-9(2)15(3,14(20)21)8-12(17)16-11-6-4-10(5-7-11)13(18)19/h4-7,9H,8H2,1-3H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyVWAPHLDILAHECZ-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.46
Rot. Bonds6

About 4-[(3-carboxy-3,4-dimethylpentanoyl)amino]benzoic acid

4-[(3-carboxy-3,4-dimethylpentanoyl)amino]benzoic acid (PubChem CID 60941573) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-[(3-carboxy-3,4-dimethylpentanoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(3-carboxy-3,4-dimethylpentanoyl)amino]benzoic acid
PubChem CID60941573
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name4-[(3-carboxy-3,4-dimethylpentanoyl)amino]benzoic acid
SMILESCC(C)C(C)(CC(=O)Nc1ccc(C(=O)O)cc1)C(=O)O
InChIInChI=1S/C15H19NO5/c1-9(2)15(3,14(20)21)8-12(17)16-11-6-4-10(5-7-11)13(18)19/h4-7,9H,8H2,1-3H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyVWAPHLDILAHECZ-UHFFFAOYSA-N
XLogP2.46
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[(3-carboxy-3,4-dimethylpentanoyl)amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-fluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43397089
4-[4-(dimethylamino)anilino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43616937
2-methyl-4-oxo-2-propan-2-yl-4-(pyrimidin-5-ylamino)butanoic acid
CID 107587532
4-(2,6-difluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43529777
4-(2,6-dichloroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 65467753
4-(2-iodoanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43397082
4-[(5-amino-4-methylpentanoyl)amino]benzoic acid
CID 82011492
4-(2,3-dimethylbutylamino)benzoic acid
CID 64599150
4-(4-bromo-2-ethylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 81287078
4-(16-methylheptadecanoylamino)benzoic acid
CID 139715383
4-[(2-methylsulfonylacetyl)amino]benzoic acid
CID 60693118
3,3-dimethyl-N-[4-(2-methylpropanoylamino)phenyl]butanamide
CID 26907229

Frequently Asked Questions

What is the IUPAC name of 4-[(3-carboxy-3,4-dimethylpentanoyl)amino]benzoic acid?
The IUPAC name of 4-[(3-carboxy-3,4-dimethylpentanoyl)amino]benzoic acid (CID 60941573) is 4-[(3-carboxy-3,4-dimethylpentanoyl)amino]benzoic acid.
What is the SMILES notation for 4-[(3-carboxy-3,4-dimethylpentanoyl)amino]benzoic acid?
The canonical SMILES for 4-[(3-carboxy-3,4-dimethylpentanoyl)amino]benzoic acid is CC(C)C(C)(CC(=O)Nc1ccc(C(=O)O)cc1)C(=O)O.
What is the InChIKey of 4-[(3-carboxy-3,4-dimethylpentanoyl)amino]benzoic acid?
The InChIKey is VWAPHLDILAHECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-9(2)15(3,14(20)21)8-12(17)16-11-6-4-10(5-7-11)13(18)19/h4-7,9H,8H2,1-3H3,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 4-[(3-carboxy-3,4-dimethylpentanoyl)amino]benzoic acid?
4-[(3-carboxy-3,4-dimethylpentanoyl)amino]benzoic acid has a molecular weight of 293.32 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-carboxy-3,4-dimethylpentanoyl)amino]benzoic acid is sourced from PubChem (CID 60941573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).